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Chemical ID: 7447771
Chemical ID:
7447771
Name [?]:
None
SMILES [?]:
CC1(Cc2c3c(=O)[nH]c(nc3sc2C(=O)C1)C(F)(F)F)C
InChi [?]:
InChI=1/C13H11F3N2O2S/c1-12(2)3-5-7-9(20)17-11(13(14,15)16)18-10(7)21-8(5)6(19)4-12/h3-4H2,1-2H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,21,3,16,4,14,5,13,6,11,9,2,17,18,19,20,8,10,15,7,12/E:(1,2)(14,15,16)/rA:21nCCCCCCONCNCSCCOCCFFFC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;d5s10;s11;d4s12;s13;d14;s2s14;s9;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11F3N2O2S |
All Atoms: | 32 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.62546 |
Area: | 435.678 |
Solvation: | -3.26648 |
Coulombic: | -53.8772 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 316.3 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.48 |
LogP (Chemaxon): | 2.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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